2-[2-[6-bromo-2,3-bis(2-ethylhexoxy)phenyl]ethynyl]thiophene

C28H39BrO2S — CID 141422374

IUPAC2-[2-[6-bromo-2,3-bis(2-ethylhexoxy)phenyl]ethynyl]thiophene
SMILESCCCCC(CC)COc1ccc(Br)c(C#Cc2cccs2)c1OCC(CC)CCCC
InChIInChI=1S/C28H39BrO2S/c1-5-9-12-22(7-3)20-30-27-18-17-26(29)25(16-15-24-14-11-19-32-24)28(27)31-21-23(8-4)13-10-6-2/h11,14,17-19,22-23H,5-10,12-13,20-21H2,1-4H3
InChIKeyRAXBUZDMWYIOHZ-UHFFFAOYSA-N
MW519.59 g/mol
LogP9.10
Rot. Bonds14

About 2-[2-[6-bromo-2,3-bis(2-ethylhexoxy)phenyl]ethynyl]thiophene

2-[2-[6-bromo-2,3-bis(2-ethylhexoxy)phenyl]ethynyl]thiophene (PubChem CID 141422374) has the molecular formula C28H39BrO2S and a molecular weight of 519.59 g/mol. Its IUPAC name is 2-[2-[6-bromo-2,3-bis(2-ethylhexoxy)phenyl]ethynyl]thiophene.

Molecular Properties

Compound Name2-[2-[6-bromo-2,3-bis(2-ethylhexoxy)phenyl]ethynyl]thiophene
PubChem CID141422374
Molecular FormulaC28H39BrO2S
Molecular Weight519.59 g/mol
Exact Mass518.19
IUPAC Name2-[2-[6-bromo-2,3-bis(2-ethylhexoxy)phenyl]ethynyl]thiophene
SMILESCCCCC(CC)COc1ccc(Br)c(C#Cc2cccs2)c1OCC(CC)CCCC
InChIInChI=1S/C28H39BrO2S/c1-5-9-12-22(7-3)20-30-27-18-17-26(29)25(16-15-24-14-11-19-32-24)28(27)31-21-23(8-4)13-10-6-2/h11,14,17-19,22-23H,5-10,12-13,20-21H2,1-4H3
InChIKeyRAXBUZDMWYIOHZ-UHFFFAOYSA-N
XLogP9.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole
CID 86328373
[3-bromo-4-(2-ethylhexoxy)phenyl]methanol
CID 63533684
3-bromo-4-(2-ethylhexoxy)benzonitrile
CID 82797324
1-bromo-3-(2-ethylhexoxy)-2-phenylbenzene
CID 172726737
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
1-(bromomethyl)-3-ethoxy-2-(2-ethylhexoxy)benzene
CID 63536030
2-bromo-4-(2-ethylhexoxy)thiophene-3-carbaldehyde
CID 175514195
4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole
CID 132551962
2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile
CID 139037210
1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine
CID 63420992

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-bromo-2,3-bis(2-ethylhexoxy)phenyl]ethynyl]thiophene?
The IUPAC name of 2-[2-[6-bromo-2,3-bis(2-ethylhexoxy)phenyl]ethynyl]thiophene (CID 141422374) is 2-[2-[6-bromo-2,3-bis(2-ethylhexoxy)phenyl]ethynyl]thiophene.
What is the SMILES notation for 2-[2-[6-bromo-2,3-bis(2-ethylhexoxy)phenyl]ethynyl]thiophene?
The canonical SMILES for 2-[2-[6-bromo-2,3-bis(2-ethylhexoxy)phenyl]ethynyl]thiophene is CCCCC(CC)COc1ccc(Br)c(C#Cc2cccs2)c1OCC(CC)CCCC.
What is the InChIKey of 2-[2-[6-bromo-2,3-bis(2-ethylhexoxy)phenyl]ethynyl]thiophene?
The InChIKey is RAXBUZDMWYIOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39BrO2S/c1-5-9-12-22(7-3)20-30-27-18-17-26(29)25(16-15-24-14-11-19-32-24)28(27)31-21-23(8-4)13-10-6-2/h11,14,17-19,22-23H,5-10,12-13,20-21H2,1-4H3.
What are the key properties of 2-[2-[6-bromo-2,3-bis(2-ethylhexoxy)phenyl]ethynyl]thiophene?
2-[2-[6-bromo-2,3-bis(2-ethylhexoxy)phenyl]ethynyl]thiophene has a molecular weight of 519.59 g/mol, XLogP of 9.10, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-bromo-2,3-bis(2-ethylhexoxy)phenyl]ethynyl]thiophene is sourced from PubChem (CID 141422374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).